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ChemSpider 2D Image | 5-Methyl-6-nitro-2-(1-piperazinyl)quinoline | C14H16N4O2

5-Methyl-6-nitro-2-(1-piperazinyl)quinoline

  • Molecular FormulaC14H16N4O2
  • Average mass272.302 Da
  • Monoisotopic mass272.127319 Da
  • ChemSpider ID8214437

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5-Methyl-6-nitro-2-(1-piperazinyl)chinolin [German] [ACD/IUPAC Name]
5-Méthyl-6-nitro-2-(1-pipérazinyl)quinoléine [French] [ACD/IUPAC Name]
5-Methyl-6-nitro-2-(1-piperazinyl)quinoline [ACD/IUPAC Name]
5-methyl-6-nitro-2-(piperazin-1-yl)quinoline
Quinoline, 5-methyl-6-nitro-2-(1-piperazinyl)- [ACD/Index Name]
5-Methyl-6-nitro-2-piperazin-1-yl-quinoline
CHEMBL121952

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 488.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.4±3.0 kJ/mol
Flash Point: 249.1±27.3 °C
Index of Refraction: 1.643
Molar Refractivity: 77.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.81
ACD/LogD (pH 5.5): -0.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.36
ACD/BCF (pH 7.4): 3.62
ACD/KOC (pH 7.4): 45.18
Polar Surface Area: 74 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 56.6±3.0 dyne/cm
Molar Volume: 213.2±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-015  (Modified Grain method)
    Subcooled liquid VP: 3.47E-013 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.66e+004
       log Kow used: 0.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7793e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.048E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.50  (KowWin est)
  Log Kaw used:  -22.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.648
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6207
   Biowin2 (Non-Linear Model)     :   0.1965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2900  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1402  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0085
   Biowin6 (MITI Non-Linear Model):   0.0110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7327
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.63E-011 Pa (3.47E-013 mm Hg)
  Log Koa (Koawin est  ): 22.648
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.48E+004 
       Octanol/air (Koa) model:  1.09E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.1042 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.828 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.843E+005
      Log Koc:  5.266 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.563E+020  hours   (2.318E+019 days)
    Half-Life from Model Lake : 6.069E+021  hours   (2.529E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.04e-010       1.66         1000       
   Water     44.4            900          1000       
   Soil      55.5            1.8e+003     1000       
   Sediment  0.0879          8.1e+003     0          
     Persistence Time: 1e+003 hr

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